! EXAM04.
! 1-A-1 CH2 TCSCF calculation on methylene.
! The wavefunction has two configurations, exciting
! the carbon sigma lone pair into the out of plane p.
!
! Note that the Z-matrix used to input the molecule
! can include identifying integers after the element
! symbol, and that the connectivity can then be given
! using these labels rather than integers.
!
! This job tests the GVB wavefunction and gradient.
!
! The initial GVB-PP(1) energy is -37.187342653.
! The FINAL energy is -37.2562020559 after 10 iters.
! The GVB CI coefs are 0.977505 and -0.210911, giving
! a pair overlap of 0.64506.
! Mulliken, Lowdin charges for C are 0.020810, 0.055203.
! The dipole moment is 1.249835.
! The RMS gradient = 0.019618475.
!
$CONTRL SCFTYP=GVB RUNTYP=GRADIENT COORD=ZMT $END
$SYSTEM TIMLIM=1 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$SCF NCO=3 NSETO=0 NPAIR=1 $END
$DATA
Methylene...1-A-1 state...GVB...one geminal pair...STO-2G
Cnv 2
C1
H1 C1 rCH
H2 C1 rCH H1 aHCH
rCH=1.09
aHCH=99.0
$END
! normally a GVB-PP calculation will use GUESS=MOREAD
$GUESS GUESS=HUCKEL $END

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Link to the log file of this example.

exam04 Log File

created on 6/20/2013